naphthalene+CH3+NH2 C11H11N
B_b2410cd7f9 · SMILES Cc1cccc2cccc(N)c12 · InChIKey SUFOAQYKYNPROP-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 72.9 | 87.8 | +14.9 |
| 2 | 156.8 | 174.2 | +17.3 |
| 3 | 239.3 | 247.5 | +8.2 |
| 4 | 253.3 | 260.2 | +6.9 |
| 5 | 285.8 | 302.1 | +16.4 |
| 6 | 306.0 | 314.4 | +8.4 |
| 7 | 343.1 | 345.1 | +2.0 |
| 8 | 367.3 | 391.7 | +24.4 |
| 9 | 473.6 | 479.9 | +6.3 |
| 10 | 478.3 | 487.0 | +8.7 |
| 11 | 483.6 | 491.1 | +7.5 |
| 12 | 486.9 | 497.8 | +11.0 |
| 13 | 532.5 | 540.8 | +8.3 |
| 14 | 563.1 | 566.6 | +3.6 |
| 15 | 605.1 | 615.4 | +10.3 |
| 16 | 633.0 | 643.1 | +10.1 |
| 17 | 642.0 | 654.4 | +12.4 |
| 18 | 711.5 | 722.0 | +10.5 |
| 19 | 763.5 | 774.9 | +11.4 |
| 20 | 782.6 | 796.0 | +13.4 |
| 21 | 799.2 | 804.2 | +5.0 |
| 22 | 823.4 | 833.2 | +9.8 |
| 23 | 831.0 | 847.8 | +16.8 |
| 24 | 862.5 | 891.5 | +29.0 |
| 25 | 902.5 | 920.7 | +18.2 |
| 26 | 955.9 | 986.6 | +30.6 |
| 27 | 974.0 | 1001.3 | +27.3 |
| 28 | 990.7 | 1009.0 | +18.3 |
| 29 | 1043.3 | 1053.9 | +10.6 |
| 30 | 1071.4 | 1071.9 | +0.5 |
| 31 | 1073.9 | 1081.9 | +8.0 |
| 32 | 1117.8 | 1118.6 | +0.8 |
| 33 | 1152.1 | 1160.4 | +8.3 |
| 34 | 1171.4 | 1169.9 | -1.5 |
| 35 | 1197.7 | 1203.8 | +6.0 |
| 36 | 1206.2 | 1211.2 | +5.0 |
| 37 | 1259.3 | 1254.2 | -5.1 |
| 38 | 1272.4 | 1281.2 | +8.8 |
| 39 | 1326.1 | 1333.3 | +7.2 |
| 40 | 1388.0 | 1385.0 | -2.9 |
| 41 | 1396.1 | 1397.7 | +1.6 |
| 42 | 1433.1 | 1445.7 | +12.6 |
| 43 | 1445.2 | 1457.6 | +12.3 |
| 44 | 1484.6 | 1494.6 | +10.0 |
| 45 | 1506.4 | 1525.7 | +19.3 |
| 46 | 1524.4 | 1531.4 | +6.9 |
| 47 | 1542.9 | 1550.2 | +7.3 |
| 48 | 1572.3 | 1602.8 | +30.5 |
| 49 | 1638.9 | 1671.3 | +32.4 |
| 50 | 1658.1 | 1683.3 | +25.2 |
| 51 | 1670.9 | 1710.1 | +39.2 |
| 52 | 1702.8 | 1724.2 | +21.4 |
| 53 | 3020.4 | 3063.3 | +42.8 |
| 54 | 3102.3 | 3149.3 | +46.9 |
| 55 | 3143.2 | 3192.7 | +49.5 |
| 56 | 3165.1 | 3209.8 | +44.8 |
| 57 | 3175.3 | 3219.4 | +44.2 |
| 58 | 3182.5 | 3227.1 | +44.6 |
| 59 | 3185.9 | 3229.3 | +43.4 |
| 60 | 3202.0 | 3245.7 | +43.6 |
| 61 | 3204.1 | 3247.3 | +43.2 |
| 62 | 3547.8 | 3597.6 | +49.8 |
| 63 | 3654.0 | 3706.6 | +52.5 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 10:55:07 → 2026-10-07 12:01:37, 3989 s, peak 4.0 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest